2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one

C17H31NO2 — CID 116597880

IUPAC2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one
SMILESCC(C)CC(CN)C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H31NO2/c1-13(2)10-15(12-18)16(19)14-6-9-20-17(11-14)7-4-3-5-8-17/h13-15H,3-12,18H2,1-2H3
InChIKeyZUXBLNLQGUGPKW-UHFFFAOYSA-N
MW281.44 g/mol
LogP3.31
Rot. Bonds5

About 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one

2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one (PubChem CID 116597880) has the molecular formula C17H31NO2 and a molecular weight of 281.44 g/mol. Its IUPAC name is 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one.

Molecular Properties

Compound Name2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one
PubChem CID116597880
Molecular FormulaC17H31NO2
Molecular Weight281.44 g/mol
Exact Mass281.24
IUPAC Name2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one
SMILESCC(C)CC(CN)C(=O)C1CCOC2(CCCCC2)C1
InChIInChI=1S/C17H31NO2/c1-13(2)10-15(12-18)16(19)14-6-9-20-17(11-14)7-4-3-5-8-17/h13-15H,3-12,18H2,1-2H3
InChIKeyZUXBLNLQGUGPKW-UHFFFAOYSA-N
XLogP3.31
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.44
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(aminomethyl)-1-(1,9-dioxaspiro[5.5]undecan-4-yl)-4-methylpentan-1-one
CID 116597911
3-amino-2-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-one
CID 116564442
2-(aminomethyl)-3-methyl-1-(6-oxaspiro[4.5]decan-9-yl)butan-1-one
CID 116573884
3-amino-2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)propan-1-one
CID 116564393
2-amino-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-one
CID 116551697
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 116551698
2-hydroxy-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 103451398
4-amino-2-methyl-1-(5-oxaspiro[3.5]nonan-8-yl)butan-1-one
CID 116594794
2-cyclopropyl-1-(6-oxaspiro[4.5]decan-9-yl)propan-1-one
CID 115787764
3-amino-2,2-dimethyl-1-(1-oxaspiro[5.5]undecan-4-yl)propan-1-one
CID 116599992
2-amino-1-(6-oxaspiro[4.5]decan-9-yl)pent-4-yn-1-one
CID 116606560
3-amino-2-methyl-1-(6-oxa-2-thiaspiro[4.5]decan-9-yl)propan-1-one
CID 116564639

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one?
The IUPAC name of 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one (CID 116597880) is 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one.
What is the SMILES notation for 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one?
The canonical SMILES for 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one is CC(C)CC(CN)C(=O)C1CCOC2(CCCCC2)C1.
What is the InChIKey of 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one?
The InChIKey is ZUXBLNLQGUGPKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2/c1-13(2)10-15(12-18)16(19)14-6-9-20-17(11-14)7-4-3-5-8-17/h13-15H,3-12,18H2,1-2H3.
What are the key properties of 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one?
2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one has a molecular weight of 281.44 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-4-methyl-1-(1-oxaspiro[5.5]undecan-4-yl)pentan-1-one is sourced from PubChem (CID 116597880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).